3-(2-methoxyethyl)-1-[(2-methylphenyl)methyl]-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 774893
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1(nc(nc1CCSC)CCOC)Cc1c(C)cccc1
• Canonical SMILES: CSCCc1nc(nn1Cc1ccccc1C)CCOC
• InChI: InChI=1S/C16H23N3OS/c1-13-6-4-5-7-14(13)12-19-16(9-11-21-3)17-15(18-19)8-10-20-2/h4-7H,8-12H2,1-3H3
• InChIKey: YXACZRKVKKYARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[(2-methylphenyl)methyl]-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-1-[(2-methylphenyl)methyl]-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-1-(2-methylbenzyl)-5-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5516262
• LogD (pH = 7.4): 3.5519774
• Log P: 3.551982
• 摩尔折射率: 101.0884 cm^3
• 极化性: 34.01263 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.78
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 8